Structure of PDB 2wi5 Chain A Binding Site BS01

Receptor Information
>2wi5 Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDZZ5
InChIInChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
InChIKeyUOPQHPBCVYHSFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3
OpenEye OEToolkits 1.6.1CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N
CACTVS 3.352CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
FormulaC17 H15 N5 O2 S
Name3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
ChEMBLCHEMBL554496
DrugBankDB08788
ZINCZINC000019940178
PDB chain2wi5 Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wi5 Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N51 I96 G97 M98 L107 T109 G135 V136 F138 Y139 T184 E223
Binding residue
(residue number reindexed from 1)		N36 I81 G82 M83 L92 T94 G120 V121 F123 Y124 T169 E208
Annotation score1
Binding affinityMOAD: ic50=0.9uM
PDBbind-CN: -logKd/Ki=6.05,IC50=0.90uM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wi5, PDBe:2wi5, PDBj:2wi5
PDBsum2wi5
PubMed19610616
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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